2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine

C15H26N7O3+ — CID 7506221

About 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine

2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 7506221) has the molecular formula C15H26N7O3+ and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
• PubChem CID: 7506221
• Molecular Formula: C15H26N7O3+
• Molecular Weight: 352.42 g/mol
• Exact Mass: 352.21
• IUPAC Name: 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
• SMILES: C[C@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CC[NH+](C)CC3)n2)C[C@H](C)O1
• InChI: InChI=1S/C15H25N7O3/c1-10-8-21(9-11(2)25-10)15-17-13(16)12(22(23)24)14(18-15)20-6-4-19(3)5-7-20/h10-11H,4-9H2,1-3H3,(H2,16,17,18)/p+1/t10-,11-/m0/s1
• InChIKey: VSVLOVLJQPPIQS-QWRGUYRKSA-O
• XLogP: -1.08
• TPSA: 115.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.42
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine?

The IUPAC name of 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine (CID 7506221) is 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine.

What is the SMILES notation for 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine?

The canonical SMILES for 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine is C[C@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CC[NH+](C)CC3)n2)C[C@H](C)O1.

What is the InChIKey of 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine?

The InChIKey is VSVLOVLJQPPIQS-QWRGUYRKSA-O. The full InChI is InChI=1S/C15H25N7O3/c1-10-8-21(9-11(2)25-10)15-17-13(16)12(22(23)24)14(18-15)20-6-4-19(3)5-7-20/h10-11H,4-9H2,1-3H3,(H2,16,17,18)/p+1/t10-,11-/m0/s1.

What are the key properties of 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine?

2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 352.42 g/mol, XLogP of -1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 7506221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).